PC-Compounds ::= { { id { id cid 69981961 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 25, 32, 27, 32, 11, 12, 15, 13, 21, 50, 21, 29, 21, 30, 30, 64, 65, 9, 10, 13, 14, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 46, 47, 16, 17, 18, 48, 49, 19, 51, 20, 52, 22, 23, 24, 53, 24, 54, 26, 28, 25, 55, 56, 27, 27, 57, 58, 59, 60, 31, 34, 31, 33, 61, 62, 35, 37, 36, 63, 36, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 127972, 10, -4 }, { 13602, 10, -3 }, { 91301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 76301, 10, -4 }, { 91301, 10, -4 }, { 81301, 10, -4 }, { 96301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 96301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 106301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 111301, 10, -4 }, { 111301, 10, -4 }, { 81301, 10, -4 }, { 121301, 10, -4 }, { 121301, 10, -4 }, { 126301, 10, -4 }, { 106301, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 13705, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 29176, 10, -4 }, { 71552, 10, -4 }, { 71552, 10, -4 }, { 90225, 10, -4 }, { 97127, 10, -4 }, { 82378, 10, -4 }, { 75475, 10, -4 }, { 101051, 10, -4 }, { 101051, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 97378, 10, -4 }, { 90475, 10, -4 }, { 63981, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 108201, 10, -4 }, { 81301, 10, -4 }, { 124401, 10, -4 }, { 100932, 10, -4 }, { 103201, 10, -4 }, { 111671, 10, -4 }, { 143115, 10, -4 }, { 138968, 10, -4 }, { 29132, 10, -4 }, { 5203, 10, -3 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 22977, 10, -4 }, { 29248, 10, -4 }, { 35376, 10, -4 } }, y { { 37556, 10, -4 }, { 23617, 10, -4 }, { 12865, 10, -4 }, { -4456, 10, -4 }, { -4456, 10, -4 }, { -19456, 10, -4 }, { -34456, 10, -4 }, { -4456, 10, -4 }, { 4205, 10, -4 }, { -4456, 10, -4 }, { 12865, 10, -4 }, { 4205, 10, -4 }, { -9456, 10, -4 }, { -14456, 10, -4 }, { 21525, 10, -4 }, { -19456, 10, -4 }, { -19456, 10, -4 }, { 21525, 10, -4 }, { -29456, 10, -4 }, { -29456, 10, -4 }, { -9456, 10, -4 }, { 12865, 10, -4 }, { 30185, 10, -4 }, { -34456, 10, -4 }, { 30185, 10, -4 }, { 12865, 10, -4 }, { 21525, 10, -4 }, { 4205, 10, -4 }, { -9456, 10, -4 }, { -24456, 10, -4 }, { -19456, 10, -4 }, { 33504, 10, -4 }, { -24802, 10, -4 }, { -4109, 10, -4 }, { -19664, 10, -4 }, { -9247, 10, -4 }, { -34802, 10, -4 }, { 819, 10, -3 }, { 219, 10, -4 }, { -10561, 10, -4 }, { -6576, 10, -4 }, { 18971, 10, -4 }, { 14985, 10, -4 }, { 219, 10, -4 }, { 819, 10, -3 }, { -14205, 10, -4 }, { -14205, 10, -4 }, { 27631, 10, -4 }, { 23646, 10, -4 }, { 1744, 10, -4 }, { -16356, 10, -4 }, { -16356, 10, -4 }, { -32556, 10, -4 }, { -32556, 10, -4 }, { 35555, 10, -4 }, { -40656, 10, -4 }, { 7496, 10, -4 }, { 7305, 10, -4 }, { -1165, 10, -4 }, { 1105, 10, -4 }, { 32217, 10, -4 }, { 394, 10, -2 }, { 2091, 10, -4 }, { -37556, 10, -4 }, { -37556, 10, -4 }, { -22784, 10, -4 }, { -6127, 10, -4 }, { -34873, 10, -4 }, { -41001, 10, -4 }, { -3473, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 14, 14, 16, 17, 18, 18, 19, 20, 22, 23, 25, 26, 29, 29, 30, 31, 33, 34, 35 }, aid2 { 21, 29, 21, 30, 16, 17, 19, 20, 22, 23, 24, 24, 26, 25, 27, 27, 31, 34, 31, 33, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 74, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BB0000000000000000000000000000001200000003C78 C1020000000048B1F400001E00100000000E0CC19E0733FEF7C81400A003266264008288292122 A00998A03EEC989D2EA2C4F9DBA4342A6CC013CEE827B0D0D20FA0000140001240004000028000 248000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-N2-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4- phenyl-4-piperidyl]methyl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-N2-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4- phenyl-4-piperidinyl]methyl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-2-N-[[1-[(6-methyl-1,3-benzodioxol-5-yl)me thyl]-4-phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-2-N-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4 -phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-N2-[[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4- phenyl-piperidin-4-yl]methyl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-amino-5-methyl-quinazolin-2-yl)-[[1-[(6-methyl-1,3-benz odioxol-5-yl)methyl]-4-phenyl-4-piperidyl]methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H33N5O2/c1-20-7-6-10-24-27(20)28(31)34-29(33-2 4)32-18-30(23-8-4-3-5-9-23)11-13-35(14-12-30)17-22-16-26-25(15-21(22)2)36-19-3 7-26/h3-10,15-16H,11-14,17-19H2,1-2H3,(H3,31,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NAXPEZSGIRWRHO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.26342531" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H33N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)N=C(N=C2N)NCC3(CCN(CC3)CC4=CC5=C(C=C4C)OCO5 )C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)N=C(N=C2N)NCC3(CCN(CC3)CC4=CC5=C(C=C4C)OCO5 )C6=CC=CC=C6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 855, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.26342531" } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }